1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione

C20H17ClN4O3 — CID 53100968

IUPAC1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Cl)c3)no2)c1=O
InChIInChI=1S/C20H17ClN4O3/c1-12(2)25-19(26)15-8-3-4-9-16(15)24(20(25)27)11-17-22-18(23-28-17)13-6-5-7-14(21)10-13/h3-10,12H,11H2,1-2H3
InChIKeyDBDKUZMRVPKOMU-UHFFFAOYSA-N
MW396.83 g/mol
LogP3.50
Rot. Bonds4

About 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione

1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione (PubChem CID 53100968) has the molecular formula C20H17ClN4O3 and a molecular weight of 396.83 g/mol. Its IUPAC name is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione.

Molecular Properties

Compound Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
PubChem CID53100968
Molecular FormulaC20H17ClN4O3
Molecular Weight396.83 g/mol
Exact Mass396.10
IUPAC Name1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
SMILESCC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Cl)c3)no2)c1=O
InChIInChI=1S/C20H17ClN4O3/c1-12(2)25-19(26)15-8-3-4-9-16(15)24(20(25)27)11-17-22-18(23-28-17)13-6-5-7-14(21)10-13/h3-10,12H,11H2,1-2H3
InChIKeyDBDKUZMRVPKOMU-UHFFFAOYSA-N
XLogP3.50
TPSA82.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione with MolForge

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Related Compounds

3-[(2R)-butan-2-yl]-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]quinazoline-2,4-dione
CID 30850022
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(2,5-difluorophenyl)quinazoline-2,4-dione
CID 53043384
1-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione
CID 53100969
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-(4-ethylphenyl)quinazoline-2,4-dione
CID 53100932
3-butan-2-yl-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100980
3-(4-ethylphenyl)-1-[[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53100937
3-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-4-oxophthalazine-1-carboxylic acid
CID 16610988
3-(4-ethylphenyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 53043413
3-(3-chlorophenyl)-5-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]-1,2,4-oxadiazole
CID 17490289
3-(furan-2-ylmethyl)-1-[[3-(4-propan-2-yloxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 45498978
3-(2-thiophen-2-ylethyl)-1-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 95916832
3-cyclopropyl-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]quinazoline-2,4-dione
CID 131703502

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
The IUPAC name of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione (CID 53100968) is 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione.
What is the SMILES notation for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
The canonical SMILES for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione is CC(C)n1c(=O)c2ccccc2n(Cc2nc(-c3cccc(Cl)c3)no2)c1=O.
What is the InChIKey of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
The InChIKey is DBDKUZMRVPKOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O3/c1-12(2)25-19(26)15-8-3-4-9-16(15)24(20(25)27)11-17-22-18(23-28-17)13-6-5-7-14(21)10-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione?
1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione has a molecular weight of 396.83 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-propan-2-ylquinazoline-2,4-dione is sourced from PubChem (CID 53100968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).